OpenMM is an extensible library that enables accelerated calculations for molecular dynamics on high-performance computer architectures, including GPUs and multicore CPUs.

7.1.1

May 12, 2017

Version 7.1 includes improved performance, a Gay-Berne ellipsoid potential, support for computing derivatives of the energy with respect to arbitrary parameters, and more. 7.1.1 is a bug fix update. The easiest way to install OpenMM is with the conda package manager. The binary packages below are an alternative for cases when conda is not available.

Version 7.1 includes improved performance, a Gay-Berne ellipsoid potential, support for computing derivatives of the energy with respect to arbitrary parameters, and more. The easiest way to install OpenMM is with the conda package manager. The binary packages below are an alternative for cases when conda is not available.

Major improvements in version 7.0 include improved performance, flow control in custom integrators, extrapolated polarization, writing PDBx/mmCIF files, compound integrators, and more. The easiest way to install OpenMM is with the conda package manager. The binary packages below are an alternative for cases when conda is not available.

Major improvements in version 7.0 include improved performance, flow control in custom integrators, extrapolated polarization, writing PDBx/mmCIF files, compound integrators, and more.
The easiest way to install OpenMM is with the conda package manager. The binary packages below are an alternative for cases when conda is not available.

6.3 adds many new features, including triclinic boxes, rRESPA, aMD, support for OpenCL on Mac OS X, more options for building solvent boxes, a barostat for RPMD simulations, and more. 6.3.1 is a bug fix update.

This release is focused on performance, and brings large speed improvements to many simulations. Other new features include a new barostat for membrane simulations, a new custom force for many-body interactions, and PDBx/mmCIF support.Notes

Major new features include the AMOEBA 2013 force field, the CHARMM polarizable force field, support for reading CHARMM parameter and topology files, new types of tabulated functions, new types of virtual sites, and improvements to performance.

This release adds many new features. Highlights include Drude oscillators, an anisotropic barostat, new capabilities in CustomNonbondedForce, RPMD ring polymer contraction, and speed improvements.Notes

This is a major update that includes lots of new features and internal changes. Highlights include a completely new CUDA-based platform with significantly improved performance on recent NVIDIA GPUs, support for double precision, checkpointing, and a CustomCompoundBondForce class.Notes

This is a major update that includes lots of new features and internal changes. Highlights include a completely new CUDA-based platform with significantly improved performance on recent NVIDIA GPUs, support for double precision, checkpointing, and a CustomCompoundBondForce class.Notes

OpenMM 4.1 includes many new features, optimizations, and bug fixes. Highlights include model building tools, a CustomIntegrator class, virtual sites, and more water models. Version 4.1.1 adds a few important bug fixes.Notes

Link to slides & videos from our molecular dynamics workshop series, including overview of example programs. See Downloads for Day 1-OpenMM.

1.0

Jan 20, 2010

This release adds several new features, including custom bond, angle, external, and GB forces. OpenCL support is greatly improved. As of this release, the API may be considered stable and the reference and CUDA platforms are suitable for production use.

This release adds support for energy computations on GPUs, Ewald summation, a complete set of C and Fortran wrappers, a faster algorithm for handling constraints and many minor enhancements, including the option to select a specific CUDA device to use and a default setting so that the CPU is available for other computations when information is requested of the GPU

SimTK is maintained through Grant R01 GM107340 from the National Institutes of Health (NIH). It was initially developed as part of the Simbios project funded by the NIH as part of the NIH Roadmap for Medical Research, Grant U54 GM072970.